GENERAL INFO

Title: 000179630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -554.028056442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 -3.0389 -0.8254 3.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5154 -67.9335 -75.3311 3.5408 1.0030 -3.4641

JOB |

Energies

Energy Value Units
SCF Done: -554.028047156 Eh
Zero-point correction 0.185972 Eh
Thermal correction to Energy 0.196236 Eh
Thermal correction to Enthalpy 0.197180 Eh
Thermal correction to Gibbs Free Energy 0.149410 Eh
Sum of electronic and zero-point Energies -553.842076 Eh
Sum of electronic and thermal Energies -553.831812 Eh
Sum of electronic and thermal Enthalpies -553.830867 Eh
Sum of electronic and thermal Free Energies -553.878637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 -3.1296 -0.2010 3.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9354 -69.5948 -73.7119 4.3591 0.6123 -4.4267

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